Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine: A combined experimental and theoretical study

Guerroudj, Ahlam Roufieda; Boukabcha, Nourdine; Benmohammed, Abdelmadjid; Dege, Necmi; Belkafouf, Nour El Houda; Khelloul, Nawel; Djafri, Ayada; Chouaih, Abdelkader

doi:10.1016/j.molstruc.2021.130589

Cited by 68 publications

(4 citation statements)

References 46 publications

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“…[128][129][130][131][132] It is observed that as η and Γ increase, the NLO properties decrease, whereas the increase in μ, ω, and S leads to an increase in the NLO properties. [128,129,133] This review aims to summarize and evaluate the progress made from 1998 to 2022 in the study of second and third-order NLO properties AQ dyes using a variety of techniques, Z-scan, Hyper-Rayleigh scattering (HRS), electric field induced second harmonic generation (EFISHG) and degenerate four-wave mixing technique (DFWM) and density functional theory (DFT). The decomposition temperature (Td) has also been collected because thermal stabilities are crucial for NLO applications.…”

Section: Hyper-rayleigh Scattering (Hrs)mentioning

confidence: 99%

“…[127] Apart from BLA and BOA, other global chemical reactivity descriptors such as chemical potential (μ), chemical hardness (η), hyperhardness (Γ), electrophilicity index (ω), and softness (S) also help in understanding the NLO properties. [128][129][130][131][132] It is observed that as η and Γ increase, the NLO properties decrease, whereas the increase in μ, ω, and S leads to an increase in the NLO properties. [128,129,133] This review aims to summarize and evaluate the progress made from 1998 to 2022 in the study of second and third-order NLO properties AQ dyes using a variety of techniques, Z-scan, Hyper-Rayleigh scattering (HRS), electric field induced second harmonic generation (EFISHG) and degenerate four-wave mixing technique (DFWM) and density functional theory (DFT).…”

Section: Hyper-rayleigh Scattering (Hrs)mentioning

confidence: 99%

“…Apart from BLA and BOA, other global chemical reactivity descriptors such as chemical potential (μ), chemical hardness (η), hyperhardness (Γ), electrophilicity index (ω), and softness (S) also help in understanding the NLO properties [128–132] . It is observed that as η and Γ increase, the NLO properties decrease, whereas the increase in μ, ω, and S leads to an increase in the NLO properties [128,129,133] …”

Section: Introductionmentioning

confidence: 99%

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NLOphoric Anthraquinone Dyes – A Review

Gupta,

Sekar

2024

ChemistrySelect

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This review is about anthraquinone dyes. One of the advantages of organic NLOphores materials is the variety of chromophores explored for a wide range of potential applications in optoelectronics and biology. The second and third harmonic generations, as well as hyper‐Rayleigh scattering (HRS), the Z‐scan technique, degenerate four‐wave mixing (DFWM), and density functional theory (DFT), are all covered in this review. The most active sites for establishing enhanced NLO properties were found to be positions 2 and 6 of the anthraquinone core. The structural characteristics of dyes are used to divide them into subcategories. In each section, structures with a higher NLO response are highlighted. Researchers will benefit from this review when designing and synthesizing NLOphores.

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Section: Hyper-rayleigh Scattering (Hrs)mentioning

confidence: 99%

Section: Hyper-rayleigh Scattering (Hrs)mentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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NLOphoric Anthraquinone Dyes – A Review

Gupta,

Sekar

2024

ChemistrySelect

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“…The negative value is represented in red color, the positive d norm in blue color. Gray means that d norm is zero, and the surface indicates contacts equal to van der Waals radii [32,33].…”

Section: Hirshfeld Surfacementioning

confidence: 99%

Crystal Structure and Spectroscopic Analysis of 3-Diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin

Kadela-Tomanek,

Bębenek,

Sokal

et al. 2023

Crystals

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The molecular structure of 3-diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin was investigated through various experimental and theoretical methods. X-ray diffraction, Hirshfeld surface, experimental and calculated FT-IR spectra analysis, molecular electrostatic potential (MEP) and molecular orbital (HOMO and LUMO) were used for the analyses. It was found that the introduction of a triazole substituent affects the arrangement of molecules in the crystal structure and the formation of hydrogen bonds. The Hirshfeld surface analysis shows that the red regions are concentrated near groups, which create hydrogen bonds, which means that the hydrogen bonds are strong. The analysis of HOMO and LUMO orbitals and the chemical reactivity descriptors shows that the compound is kinetically and chemically stable. A molecular electrostatic potential map was used to analyze the electrophilic and nucleophilic area in the molecule.

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Ligational behavior of a new bis (bidentate NO) donor hydrazone towards Co (II), Ni (II), and Cu (II) ions: Preparation, spectral, thermal, biological, docking, and theoretical studies

Samy

2022

Applied Organom Chemis

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Reaction of 4,6‐bis(1‐hydrazonoethyl)benzene‐1,3‐diol with 3‐nitrobenzaldehyde gave the new bis (bidentate) hydrazone ligand; 4,6‐bis(3‐nitrobenzalen‐1‐yl)methylene)hydrazono)ethyl)benzene‐1,3‐diol (H2L; H2BisBD). Binuclear Co (II), Ni (II), and Cu (II) complexes of general formula ([M2BisBD(H2O)x (EtOH)y].nH2O; M = Co, Ni or Cu, x = 4 or 6, y = 2 or 0; n = 1 or 0) have been successfully prepared. The structures of H2BisBD and its complexes have been characterized by means of analytical, spectroscopic (infrared, proton nuclear magnetic resonance, mass, UV–Vis, and electron spin resonance), molar conductivity, and magnetic susceptibility measurements and thermal gravimetric analysis. Octahedral geometrical structures were proposed for all complexes in which the hydrazone ligand behaves as a bis (monoanionic bidentate) via azomethine nitrogen and phenolic oxygen donor atoms. The scanning electron microscopy refers that the copper (II) complex is in the nano scale. The ligand and its complexes showed antitumor activity against Hepatocellular carcinoma. Complexation process improved the antitumor activity, and copper (II) complex showed a promising activity, which agree with docking data. Theoretical studies for the prepared compounds were calculated using Hyperchem program at PM3.

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Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine: A combined experimental and theoretical study

Cited by 68 publications

References 46 publications

NLOphoric Anthraquinone Dyes – A Review

NLOphoric Anthraquinone Dyes – A Review

Crystal Structure and Spectroscopic Analysis of 3-Diethoxyphosphoryl-28-[1-(1-deoxy-β-D-glucopyranosyl)-1H-1,2,3-triazol-4-yl]carbonylbetulin

Ligational behavior of a new bis (bidentate NO) donor hydrazone towards Co (II), Ni (II), and Cu (II) ions: Preparation, spectral, thermal, biological, docking, and theoretical studies

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